(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide

C28H33N3O3 — CID 71216457

IUPAC(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide
SMILESCCCCC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C28H33N3O3/c1-4-5-6-10-22(28(33)30-27-23-11-8-7-9-21(23)16-25(27)32)14-20-12-13-24(26(15-20)34-3)31-17-19(2)29-18-31/h7-9,11-15,17-18,25,27,32H,4-6,10,16H2,1-3H3,(H,30,33)/b22-14+/t25-,27+/m0/s1
InChIKeyRDANODYSLQKZPT-JCBOUGSRSA-N
MW459.59 g/mol
LogP4.93
Rot. Bonds9

About (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide

(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide (PubChem CID 71216457) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide.

Molecular Properties

Compound Name(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide
PubChem CID71216457
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide
SMILESCCCCC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C28H33N3O3/c1-4-5-6-10-22(28(33)30-27-23-11-8-7-9-21(23)16-25(27)32)14-20-12-13-24(26(15-20)34-3)31-17-19(2)29-18-31/h7-9,11-15,17-18,25,27,32H,4-6,10,16H2,1-3H3,(H,30,33)/b22-14+/t25-,27+/m0/s1
InChIKeyRDANODYSLQKZPT-JCBOUGSRSA-N
XLogP4.93
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide?
The IUPAC name of (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide (CID 71216457) is (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide.
What is the SMILES notation for (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide?
The canonical SMILES for (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide is CCCCC/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide?
The InChIKey is RDANODYSLQKZPT-JCBOUGSRSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-5-6-10-22(28(33)30-27-23-11-8-7-9-21(23)16-25(27)32)14-20-12-13-24(26(15-20)34-3)31-17-19(2)29-18-31/h7-9,11-15,17-18,25,27,32H,4-6,10,16H2,1-3H3,(H,30,33)/b22-14+/t25-,27+/m0/s1.
What are the key properties of (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide?
(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide has a molecular weight of 459.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide is sourced from PubChem (CID 71216457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).